REMARK Name = BDB059038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.151 -0.635 -0.494 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.486 -0.389 -1.417 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.210 -0.839 0.377 0.00 0.00 +0.221 A ATOM 4 N LIG 1 2.432 -0.640 -0.151 0.00 0.00 -0.196 NA ATOM 5 C LIG 1 3.516 -0.830 0.630 0.00 0.00 +0.164 A ATOM 6 C LIG 1 3.377 -1.202 1.957 0.00 0.00 +0.181 A ATOM 7 F LIG 1 4.437 -1.387 2.757 0.00 0.00 -0.200 F ATOM 8 C LIG 1 2.102 -1.379 2.421 0.00 0.00 +0.156 A ATOM 9 N LIG 1 1.014 -1.203 1.651 0.00 0.00 -0.220 NA BRANCH 5 10 ATOM 10 N LIG 1 4.835 -0.620 0.138 0.00 0.00 -0.296 N ATOM 11 H LIG 1 5.418 -1.395 0.484 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 5.279 -0.145 -1.119 0.00 0.00 +0.058 A ATOM 13 C LIG 1 6.604 -0.346 -1.565 0.00 0.00 +0.110 A ATOM 14 C LIG 1 7.039 0.132 -2.814 0.00 0.00 +0.029 A ATOM 15 C LIG 1 6.186 0.890 -3.607 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.905 1.173 -3.153 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.466 0.671 -1.922 0.00 0.00 +0.025 A BRANCH 13 18 ATOM 18 S LIG 1 7.782 -1.275 -0.600 0.00 0.00 +0.001 S ATOM 19 O LIG 1 7.021 -2.131 0.298 0.00 0.00 -0.169 OA ATOM 20 O LIG 1 8.723 -1.877 -1.528 0.00 0.00 -0.169 OA BRANCH 18 21 ATOM 21 C LIG 1 8.670 -0.074 0.396 0.00 0.00 +0.130 C ATOM 22 C LIG 1 7.764 0.654 1.382 0.00 0.00 +0.032 C ATOM 23 C LIG 1 9.460 0.918 -0.451 0.00 0.00 +0.032 C ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 28 ATOM 24 C LIG 1 -3.319 -1.168 0.803 0.00 0.00 +0.057 A ATOM 25 C LIG 1 -4.074 -0.872 -0.357 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -3.405 -0.519 -1.536 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -2.008 -0.449 -1.563 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -1.249 -0.736 -0.401 0.00 0.00 +0.078 A ATOM 29 C LIG 1 -1.924 -1.094 0.774 0.00 0.00 +0.052 A BRANCH 24 31 ATOM 30 C LIG 1 -3.643 -1.879 3.187 0.00 0.00 +0.241 C ATOM 31 N LIG 1 -4.077 -1.516 1.941 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -5.073 -1.524 1.740 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -2.486 -2.020 3.565 0.00 0.00 -0.271 OA BRANCH 30 35 ATOM 34 C LIG 1 -5.959 -1.629 4.151 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.738 -2.179 4.154 0.00 0.00 +0.060 C ENDBRANCH 30 35 ENDBRANCH 24 31 BRANCH 25 36 ATOM 36 N LIG 1 -5.498 -0.948 -0.270 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -5.999 -2.075 -1.069 0.00 0.00 +0.129 C BRANCH 36 38 ATOM 38 C LIG 1 -6.173 0.340 -0.573 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 -5.898 1.405 0.516 0.00 0.00 +0.102 C BRANCH 39 40 ATOM 40 N LIG 1 -6.691 2.644 0.352 0.00 0.00 -0.307 NA ATOM 41 C LIG 1 -6.228 3.428 -0.796 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -6.591 3.457 1.569 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 25 36 BRANCH 27 43 ATOM 43 O LIG 1 -1.263 -0.107 -2.671 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.968 0.133 -3.882 0.00 0.00 +0.277 C ENDBRANCH 27 43 ENDBRANCH 1 28 TORSDOF 13